{4-[(4-fluoro-3-methoxyphenyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 99974
• Molecular Formular: C13H13BFNO5S
• Molecular Mass: 325.1204232
• Monoisotopic Mass: 325.05915214
• SMILES: O=S(=O)(c1ccc(cc1)B(O)O)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H13BFNO5S/c1-21-13-8-10(4-7-12(13)15)16-22(19,20)11-5-2-9(3-6-11)14(17)18/h2-8,16-18H,1H3
• InChIKey: XNUBPWLAGSNZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-fluoro-3-methoxyphenyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(4-fluoro-3-methoxyphenyl)sulfamoyl]phenylboronic acid
• Synonyms: 4-[N-(4-Fluoro-3-methoxyphenyl)sulphamoyl]benzeneboronic acid; (4-(N-(4-Fluoro-3-methoxyphenyl)sulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 957120-99-9
• MDL Number: MFCD09800884
• PubChem SID: 162086220
• PubChem CID: 44717724

CALCULATED PROPERTIES

• Acid pKa: 7.4175053
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0831227
• LogD (pH = 7.4): 1.8108714
• Log P: 2.088
• Molar Refractivity: 74.1153 cm^3
• Polarizability: 30.682238 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%